3-butanamido-N-(cyclopropylmethyl)-N-propylbenzamide

• ChemBase ID: 778590
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N(CC1CC1)CCC)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C18H26N2O2/c1-3-6-17(21)19-16-8-5-7-15(12-16)18(22)20(11-4-2)13-14-9-10-14/h5,7-8,12,14H,3-4,6,9-11,13H2,1-2H3,(H,19,21)
• InChIKey: ZUCNDMCIBDWVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-(cyclopropylmethyl)-N-propylbenzamide
• IUPAC Traditional name: 3-butanamido-N-(cyclopropylmethyl)-N-propylbenzamide
• Synonyms: 3-(butyrylamino)-N-(cyclopropylmethyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3139606
• LogD (pH = 7.4): 3.3139606
• Log P: 3.3139608
• Molar Refractivity: 90.2353 cm^3
• Polarizability: 33.881668 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -4.12
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8